CID 12426255

54839-02-0

Structural Information

Molecular Formula
C12H18O4
SMILES
CCOC(=O)C1C2CCCC(C2)(CC1=O)O
InChI
InChI=1S/C12H18O4/c1-2-16-11(14)10-8-4-3-5-12(15,6-8)7-9(10)13/h8,10,15H,2-7H2,1H3
InChIKey
PCMUMIGUOGSXCJ-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-3-oxobicyclo[3.3.1]nonane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

226.12051 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 149.8
[M+Na]+ 249.10973 155.1
[M-H]- 225.11323 150.5
[M+NH4]+ 244.15433 170.8
[M+K]+ 265.08367 153.4
[M+H-H2O]+ 209.11777 145.2
[M+HCOO]- 271.11871 164.3
[M+CH3COO]- 285.13436 187.0
[M+Na-2H]- 247.09518 154.1
[M]+ 226.11996 147.3
[M]- 226.12106 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe